(1S,9R)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID: 11859180
Connections displayed (default: 10).
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| Topological Polar Surface Area | 36.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,9R)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C11H15N2O+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANJTVLIZGCUXLD-BDAKNGLRSA-O |
| Fcsp3 | 0.5454545454545454 |
| Logs | 0.572 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.701 |
| Compound Name | (1S,9R)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 191.118 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 191.118 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 191.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.143017657142857 |
| Inchi | InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/p+1/t8-,9+/m1/s1 |
| Smiles | C1[C@@H]2C[NH2+]C[C@H]1C3=CC=CC(=O)N3C2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients